butafenacil_CONF306_octanol

Title:	butafenacil_CONF306_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364911
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H18ClF3N2O6
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
butafenacil_CONF306_octanol
Cl	3.392783	-3.152707	-0.597554
F	-6.890983	-0.406017	0.230563
F	-6.111779	1.593868	0.482355
F	-6.483444	0.816414	-1.478072
O	3.779433	-0.343985	-0.041581
O	3.684081	1.849077	1.428612
O	-2.029556	-0.933279	1.852563
O	-2.132065	-0.969480	-2.665704
O	5.155857	2.913297	0.120818
O	2.495623	1.006184	-1.269775
N	-2.096530	-0.962144	-0.401154
N	-3.976899	-0.314853	0.851903
C	4.918005	0.532813	-0.109062
C	-0.761243	-1.466774	-0.416061
C	-4.626811	-0.043856	-0.327319
C	-2.663624	-0.744234	0.839757
C	5.484174	0.615507	-1.517974
C	5.938188	-0.095686	0.837471
C	1.610667	-1.068190	-0.559560
C	0.300401	-0.594801	-0.536055
C	-2.713911	-0.743624	-1.626108
C	-4.058890	-0.233889	-1.527403
C	4.578437	1.913277	0.454959
C	-0.543389	-2.831340	-0.338257
C	2.671130	-0.030089	-0.679037
C	1.821939	-2.446708	-0.487757
C	-4.573916	-0.109545	2.175279
C	0.748849	-3.319870	-0.380625
C	-6.041384	0.494955	-0.268844
C	3.501216	2.996264	2.261215
C	2.574306	4.031494	1.724400
C	1.891527	4.005063	0.589415
H	5.616823	-0.391369	-1.914723
H	4.858612	1.179357	-2.205770
H	6.465043	1.087435	-1.494432
H	6.827296	0.530331	0.898627
H	5.537046	-0.221773	1.843300
H	6.241955	-1.073037	0.461137
H	0.114833	0.469765	-0.598482
H	-4.574381	-0.021233	-2.450360
H	-1.376636	-3.516524	-0.253244
H	-4.039805	-0.717656	2.894914
H	-4.503667	0.931816	2.482872
H	-5.606818	-0.436568	2.192427
H	0.921073	-4.386344	-0.337226
H	4.468058	3.447155	2.501133
H	3.100025	2.600876	3.196194
H	2.470133	4.882296	2.391372
H	1.240386	4.828685	0.327452
H	1.942790	3.190419	-0.119975

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C26	1.725700
F2	C29	1.335281
F3	C29	1.332991
F4	C29	1.327021
O5	C13	1.438636
O5	C25	1.316517
O6	C30	1.429232
O6	C23	1.323629
O7	C16	1.209775
O8	C21	1.212566
O9	C23	1.202125
O10	C25	1.205668
N11	C14	1.427538
N11	C21	1.389037
N11	C16	1.381644
N12	C27	1.466255
N12	C15	1.373459
N12	C16	1.381740
C13	C18	1.526993
C13	C17	1.520664
C13	C23	1.529414
C14	C24	1.384035
C14	C20	1.379066
C15	C29	1.514844
C15	C22	1.341212
C17	H35	1.088749
C17	H33	1.090323
C17	H34	1.087344
C18	H36	1.089105
C18	H38	1.090466
C18	H37	1.090186
C19	C25	1.488795
C19	C26	1.396461
C19	C20	1.393358
C20	H39	1.082420
C21	C22	1.441715
C22	H40	1.078334
C24	H41	1.082130
C24	C28	1.382149
C26	C28	1.387592
C27	H44	1.083570
C27	H43	1.088109
C27	H42	1.083027
C28	H45	1.081162
C30	H47	1.091546
C30	H46	1.093456
C30	C31	1.489642
C31	H48	1.086079
C31	C32	1.324793
C32	H50	1.081437
C32	H49	1.082110

Solvation input


CPCM Dielectric	-0.04731982Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2093.81458402	Eh
Nuclear Repulsion	3521.43510352	Eh
Electronic Energy	-5615.24968754	Eh
One Electron Energy	-9880.36212088	Eh
Two Electron Energy	4265.11243334	Eh
Potential Energy	-4180.63617495	Eh
Kinetic Energy	2086.82159093	Eh
Virial Ratio	2.00335103
Dispersion correction	-0.028145008	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.74027	-43.37923	-1.63896
y	14.37406	-15.29534	-0.92128
z	11.45609	-9.21856	2.23754
μ [Debye]			7.42863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81458402	Eh
Final Single Point Energy	-2093.84272903
CPCM Dielectric	-0.04731982	Eh
Nuclear Repulsion	3521.43510352	Eh
Dispersion correction	-0.028145008	Eh

Report data

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